2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid

C12H13ClFNO2 — CID 114850884

IUPAC2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C12H13ClFNO2/c13-9-2-1-8(11(14)5-9)6-15(7-12(16)17)10-3-4-10/h1-2,5,10H,3-4,6-7H2,(H,16,17)
InChIKeyPHDHXKUNNMEXBT-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.53
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid

2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid (PubChem CID 114850884) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
PubChem CID114850884
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C12H13ClFNO2/c13-9-2-1-8(11(14)5-9)6-15(7-12(16)17)10-3-4-10/h1-2,5,10H,3-4,6-7H2,(H,16,17)
InChIKeyPHDHXKUNNMEXBT-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
CID 66156694
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 138037839
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
2-[(4-chloro-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 114858042
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 8977734
3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
CID 65054781

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid (CID 114850884) is 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid is O=C(O)CN(Cc1ccc(Cl)cc1F)C1CC1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid?
The InChIKey is PHDHXKUNNMEXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-9-2-1-8(11(14)5-9)6-15(7-12(16)17)10-3-4-10/h1-2,5,10H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid?
2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid has a molecular weight of 257.69 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 114850884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).